Compound Detail

CHEMBL547269

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL547269
Phase	Preclinical
Structure Type	MOL
InChI Key	YGHVMEYBSUHIGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

3.95

ALogP

HBA

HBD

66.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 6.48

EC50 1 meas. best 5.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.48	5.495	330.0	4
Plasmodium falciparum CHEMBL364	EC50	5.73	5.73	1860.0	1
Plasmodium falciparum CHEMBL364	IC50	5.73	5.73	1854.0	1
SK-BR-3 CHEMBL613834	IC50	5.57	5.57	2710.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.49	5.49	3221.0	1
MCF7 CHEMBL387	IC50	5.44	5.44	3650.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.32	5.32	4780.4	1
MRC5 CHEMBL614181	IC50	5.26	5.26	5461.4	1
Leishmania infantum CHEMBL612848	IC50	5.2	5.2	6349.6	1
Trypanosoma cruzi CHEMBL368	IC50	5.18	5.18	6588.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	330.0	nM	6.48	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	1860.0	nM	5.73	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	1854.0	nM	5.73	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
SK-BR-3	IC50	=	2710.0	nM	5.57	Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT...	29028527
Trypanosoma brucei rhodesiense	IC50	=	3220.98	nM	5.49	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
MCF7	IC50	=	3650.0	nM	5.44	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	29028527
Trypanosoma brucei brucei	IC50	=	4780.44	nM	5.32	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
MRC5	IC50	=	5461.42	nM	5.26	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Unchecked	IC50	=	5930.0	nM	5.23	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	6349.6	nM	5.2	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	6588.73	nM	5.18	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	6690.0	nM	5.17	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	7920.0	nM	5.1	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	MRC5	1
29028527	10.1016/j.ejmech.2017.07.080	SK-BR-3	1

Data from ChEMBL 36 via Core Engine